Structure of PDB 4jaw Chain A Binding Site BS02

Receptor Information
>4jaw Chain A (length=633) Species: 398514 (Bifidobacterium bifidum JCM 1254) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMGYSATAPVNLTRPATVPSMDGWTDGTGAWTLGEGTRVVS
SDALAARAQSLASELTKFTDVDIKAATGSATGKDISLTLDASKKAELGDE
GFKLNIGSKGLEVIGATDIGVFYGTRSVSQMLRQGQLTLPAGTVATKPKY
KERGATLCACQINISTDWIDRFLSDMADLRLNYVLLEMKLKPEEDNTKKA
ATWSYYTRDDVKKFVKKANNYGIDVIPEINSPGHMNVWLENYPEYQLADN
SGRKDPNKLDISNPEAVKFYKTLIDEYDGVFTTKYWHMGADEYMIGTSFD
NYSKLKTFAEKQYGAGATPNDAFTGFINDIDKYVKAKGKQLRIWNDGIVN
TKNVSLNKDIVIEYWYGAGRKPQELVQDGYTLMNATQALYWSRSAQVYKV
NAARLYNNNWNVGTFDGGRQIDKNYDKLTGAKVSIWPDSSYFQTENEVEK
EIFDGMRFISQMTWSDSRPWATWNDMKADIDKIGYPLDIREYDYTPVDAG
IYDIPQLKSISKGPWELITTPDGYYQMKDTVSGKCLALFTGSKHLDVVTQ
VGARPELRNCADVSVGQDQRNTANERNTQKWQIRADKDGKYTISPALTQQ
RLAIATGNEQNIDLETHRPAAGTVAQFPADLVS
Ligand information
Ligand IDNGT
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)C
OpenEye OEToolkits 1.5.0CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.341CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
FormulaC8 H13 N O4 S
Name3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL257158
DrugBankDB03747
ZINCZINC000016051892
PDB chain4jaw Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4jaw Crystal structures of a glycoside hydrolase family 20 lacto-N-biosidase from Bifidobacterium bifidum
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D320 E321 W373 W394 Y419 Y427 W465 D467
Binding residue
(residue number reindexed from 1)		D291 E292 W344 W365 Y390 Y398 W436 D438
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.140: lacto-N-biosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4jaw, PDBe:4jaw, PDBj:4jaw
PDBsum4jaw
PubMed23479733
UniProtB3TLD6|LNBB_BIFB1 Lacto-N-biosidase (Gene Name=lnbB)

[Back to BioLiP]